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MMsINC code: MMs01536207

Type: Neutral
Formula: C₁₂H₁₇NO₄

SMILES:

O(C)c1cc(ccc1OC)C(N)CC(OC)=O

InChI:

InChI=1/C12H17NO4/c1-15-10-5-4-8(6-11(10)16-2)9(13)7-12(14)17-3/h4-6,9H,7,13H2,1-3H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2669 kcal/mol

Physical Properties
Molecular Weight: 239.271 g/mol	logS: -1.44065	SlogP: 1.3622	Reactive groups: 1

Topological Properties
Globularity: 0.072055	Sterimol/B1: 2.24402	Sterimol/B2: 2.53093	Sterimol/B3: 4.54978
Sterimol/B4: 7.29938	Sterimol/L: 15.3145

Surface and Volume Properties
Accessible surface: 487.727	Positive charged surface: 395.433	Negative charged surface: 92.2941	Volume: 234.5
Hydrophobic surface: 384.968	Hydrophilic surface: 102.759

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01536208
ENAMINE-ZINC04219112